1-(2-ethyl-1,3-benzoxazol-7-yl)ethan-1-one

• ChemBase ID: 42785
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1c(oc2c(C(=O)C)cccc12)CC
• Canonical SMILES: CCc1nc2c(o1)c(ccc2)C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-3-10-12-9-6-4-5-8(7(2)13)11(9)14-10/h4-6H,3H2,1-2H3
• InChIKey: IBFPEMOLCCKSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-1,3-benzoxazol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
• Synonyms: 1-(2-Ethyl-1,3-benzoxazol-7-yl)-1-ethanone

Database IDs

• MDL Number: MFCD09152709
• PubChem SID: 162047548
• PubChem CID: 24213754

CALCULATED PROPERTIES

• Acid pKa: 15.13868
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7011119
• LogD (pH = 7.4): 1.7011135
• Log P: 1.7011135
• Molar Refractivity: 52.1935 cm^3
• Polarizability: 21.171106 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44 °C; 42-44°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%